3-(Chlorosulfonyl)-4-hydroxybenzoic acid

Introduction

CAS No. :	77719-02-9	MDL No. :	MFCD09046055
Formula :	C7H5ClO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UKNHBVJEQDQGIH-UHFFFAOYSA-N
M.W :	236.63	Pubchem ID :	12694849
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.51
TPSA :	100.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.86
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	0.3
Consensus Log Po/w :	1.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.676 mg/ml ; 0.00286 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.0975 mg/ml ; 0.000412 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.75
Solubility :	4.26 mg/ml ; 0.018 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338	UN#:	3261
Hazard Statements:	H318	Packing Group:	Ⅲ
GHS Pictogram:

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